1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea

C17H17ClN4OS — CID 3061784

IUPAC1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN4OS/c1-19-16(24)20-9-10-21-14-8-7-12(18)11-15(14)22(17(21)23)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,19,20,24)
InChIKeyBMHGNORTXTYSRL-UHFFFAOYSA-N
MW360.87 g/mol
LogP2.54
Rot. Bonds4

About 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea

1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea (PubChem CID 3061784) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea
PubChem CID3061784
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN4OS/c1-19-16(24)20-9-10-21-14-8-7-12(18)11-15(14)22(17(21)23)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,19,20,24)
InChIKeyBMHGNORTXTYSRL-UHFFFAOYSA-N
XLogP2.54
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea (CID 3061784) is 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea is CNC(=S)NCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea?
The InChIKey is BMHGNORTXTYSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-19-16(24)20-9-10-21-14-8-7-12(18)11-15(14)22(17(21)23)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,19,20,24).
What are the key properties of 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea?
1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea has a molecular weight of 360.87 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-3-methylthiourea is sourced from PubChem (CID 3061784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).